3-fluoro-4-pentan-2-ylsulfonylaniline

C11H16FNO2S — CID 107889499

IUPAC3-fluoro-4-pentan-2-ylsulfonylaniline
SMILESCCCC(C)S(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2S/c1-3-4-8(2)16(14,15)11-6-5-9(13)7-10(11)12/h5-8H,3-4,13H2,1-2H3
InChIKeyVKDTUWVFTBUEAB-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.37
Rot. Bonds4

About 3-fluoro-4-pentan-2-ylsulfonylaniline

3-fluoro-4-pentan-2-ylsulfonylaniline (PubChem CID 107889499) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-fluoro-4-pentan-2-ylsulfonylaniline.

Molecular Properties

Compound Name3-fluoro-4-pentan-2-ylsulfonylaniline
PubChem CID107889499
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-fluoro-4-pentan-2-ylsulfonylaniline
SMILESCCCC(C)S(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2S/c1-3-4-8(2)16(14,15)11-6-5-9(13)7-10(11)12/h5-8H,3-4,13H2,1-2H3
InChIKeyVKDTUWVFTBUEAB-UHFFFAOYSA-N
XLogP2.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylsulfonyl-3-fluoroaniline
CID 81191829
3-fluoro-4-hexylsulfonylaniline
CID 81191687
4-amino-2-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929989
4-amino-2-fluorobenzenesulfonyl fluoride
CID 122164176
2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
CID 114012818
4-amino-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903343
4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline
CID 116500554
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
1-fluoro-3-pentan-2-ylsulfonylbenzene
CID 107888330
3-fluoro-4-(trifluoromethylsulfonyl)aniline
CID 81192069

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pentan-2-ylsulfonylaniline?
The IUPAC name of 3-fluoro-4-pentan-2-ylsulfonylaniline (CID 107889499) is 3-fluoro-4-pentan-2-ylsulfonylaniline.
What is the SMILES notation for 3-fluoro-4-pentan-2-ylsulfonylaniline?
The canonical SMILES for 3-fluoro-4-pentan-2-ylsulfonylaniline is CCCC(C)S(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-pentan-2-ylsulfonylaniline?
The InChIKey is VKDTUWVFTBUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-3-4-8(2)16(14,15)11-6-5-9(13)7-10(11)12/h5-8H,3-4,13H2,1-2H3.
What are the key properties of 3-fluoro-4-pentan-2-ylsulfonylaniline?
3-fluoro-4-pentan-2-ylsulfonylaniline has a molecular weight of 245.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pentan-2-ylsulfonylaniline is sourced from PubChem (CID 107889499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).